CID 3707391

121513-35-7

Structural Information

Molecular Formula
C13H18ClNO
SMILES
CC1=CC(=C(C(=C1)C)NC(=O)CCCCl)C
InChI
InChI=1S/C13H18ClNO/c1-9-7-10(2)13(11(3)8-9)15-12(16)5-4-6-14/h7-8H,4-6H2,1-3H3,(H,15,16)
InChIKey
JLSHBNHLTMDYRK-UHFFFAOYSA-N
Compound name
4-chloro-N-(2,4,6-trimethylphenyl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.1077 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.11498 154.3
[M+Na]+ 262.09692 162.9
[M-H]- 238.10042 158.2
[M+NH4]+ 257.14152 173.4
[M+K]+ 278.07086 158.4
[M+H-H2O]+ 222.10496 149.2
[M+HCOO]- 284.10590 173.5
[M+CH3COO]- 298.12155 196.8
[M+Na-2H]- 260.08237 156.8
[M]+ 239.10715 158.2
[M]- 239.10825 158.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.